REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zz5_1_B DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII AAFAVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGVGAQGGD PGETLRFADA IIVGRSIYLA DATA SEQUENCE DNPAAAAAGI IESI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.062 176.300 -0.396 0.000 1.140 9 M CA 0.000 55.004 55.300 -0.493 0.000 0.988 9 M CB 0.000 32.226 32.600 -0.623 0.000 1.302 10 D N 3.688 124.000 120.400 -0.147 0.000 2.454 10 D HA 0.504 5.122 4.640 -0.037 0.000 0.225 10 D C -1.205 175.120 176.300 0.041 0.000 1.081 10 D CA -0.116 53.869 54.000 -0.025 0.000 0.864 10 D CB 1.282 42.077 40.800 -0.008 0.000 1.040 10 D HN 0.318 nan 8.370 nan 0.000 0.517 11 V N 5.690 125.681 119.914 0.128 0.000 2.408 11 V HA 0.143 4.241 4.120 -0.037 0.000 0.267 11 V C 0.724 176.884 176.094 0.109 0.000 1.047 11 V CA -0.645 61.740 62.300 0.143 0.000 0.937 11 V CB 1.035 33.001 31.823 0.239 0.000 0.999 11 V HN 0.679 nan 8.190 nan 0.000 0.472 12 M N 6.081 125.730 119.600 0.082 0.000 2.260 12 M HA 0.105 4.563 4.480 -0.037 0.000 0.348 12 M C 0.973 177.322 176.300 0.082 0.000 1.342 12 M CA 0.616 55.960 55.300 0.073 0.000 1.040 12 M CB -0.229 32.409 32.600 0.062 0.000 1.810 12 M HN 0.822 nan 8.290 nan 0.000 0.453 13 N N 3.341 122.086 118.700 0.077 0.000 2.732 13 N HA -0.242 4.476 4.740 -0.037 0.000 0.250 13 N C -0.440 175.107 175.510 0.062 0.000 1.097 13 N CA 1.506 54.599 53.050 0.072 0.000 0.812 13 N CB -1.070 37.471 38.487 0.090 0.000 1.148 13 N HN 0.932 nan 8.380 nan 0.000 0.572 14 R N -2.319 118.227 120.500 0.077 0.000 3.758 14 R HA -0.210 4.108 4.340 -0.037 0.000 0.299 14 R C -0.418 175.916 176.300 0.056 0.000 1.182 14 R CA 1.077 57.223 56.100 0.077 0.000 0.809 14 R CB -1.505 28.827 30.300 0.053 0.000 1.249 14 R HN 0.306 nan 8.270 nan 0.000 0.497 15 L N 0.868 122.126 121.223 0.059 0.000 2.376 15 L HA 0.547 4.865 4.340 -0.037 0.000 0.275 15 L C -0.544 176.354 176.870 0.047 0.000 0.987 15 L CA -0.578 54.286 54.840 0.041 0.000 0.828 15 L CB 1.557 43.635 42.059 0.032 0.000 1.249 15 L HN 0.081 nan 8.230 nan 0.000 0.409 16 I N 5.464 126.053 120.570 0.032 0.000 2.354 16 I HA 0.303 4.452 4.170 -0.037 0.000 0.292 16 I C -0.626 175.502 176.117 0.018 0.000 0.989 16 I CA -0.856 60.458 61.300 0.023 0.000 1.188 16 I CB 1.778 39.778 38.000 -0.000 0.000 1.342 16 I HN 0.486 nan 8.210 nan 0.000 0.457 17 L N 7.127 128.367 121.223 0.028 0.000 2.319 17 L HA 0.491 4.809 4.340 -0.037 0.000 0.280 17 L C 0.299 177.195 176.870 0.044 0.000 1.099 17 L CA 0.187 55.055 54.840 0.047 0.000 0.828 17 L CB 0.885 42.977 42.059 0.055 0.000 1.150 17 L HN 0.694 nan 8.230 nan 0.000 0.442 18 A N 6.294 129.162 122.820 0.081 0.000 2.391 18 A HA 0.449 4.747 4.320 -0.037 0.000 0.316 18 A C -0.018 177.643 177.584 0.128 0.000 1.381 18 A CA -0.527 51.556 52.037 0.077 0.000 0.998 18 A CB -0.216 18.842 19.000 0.096 0.000 1.147 18 A HN 0.745 nan 8.150 nan 0.000 0.545 19 M N 3.158 122.759 119.600 0.002 0.000 2.923 19 M HA 0.240 4.698 4.480 -0.037 0.000 0.311 19 M C -0.684 175.490 176.300 -0.210 0.000 1.376 19 M CA -0.826 54.420 55.300 -0.091 0.000 1.468 19 M CB -0.548 32.031 32.600 -0.034 0.000 1.151 19 M HN 0.511 nan 8.290 nan 0.000 0.517 20 D N 3.208 123.375 120.400 -0.388 0.000 2.424 20 D HA 0.168 4.786 4.640 -0.037 0.000 0.220 20 D C 0.136 176.171 176.300 -0.441 0.000 1.150 20 D CA 0.127 53.954 54.000 -0.288 0.000 0.831 20 D CB 0.162 40.941 40.800 -0.034 0.000 0.981 20 D HN 0.468 nan 8.370 nan 0.000 0.500 21 L N 0.346 121.192 121.223 -0.628 0.000 2.483 21 L HA 0.140 4.458 4.340 -0.037 0.000 0.275 21 L C 1.554 178.340 176.870 -0.139 0.000 1.220 21 L CA 0.236 54.870 54.840 -0.344 0.000 0.833 21 L CB 0.720 42.621 42.059 -0.263 0.000 1.102 21 L HN -0.195 nan 8.230 nan 0.000 0.490 22 M N 1.950 121.511 119.600 -0.065 0.000 2.346 22 M HA 0.123 4.581 4.480 -0.037 0.000 0.280 22 M C -0.494 175.808 176.300 0.003 0.000 1.075 22 M CA -0.060 55.227 55.300 -0.022 0.000 0.989 22 M CB 0.075 32.670 32.600 -0.009 0.000 1.447 22 M HN 0.704 nan 8.290 nan 0.000 0.511 23 N N -1.366 117.340 118.700 0.010 0.000 2.225 23 N HA 0.331 5.049 4.740 -0.037 0.000 0.298 23 N C 0.203 175.745 175.510 0.053 0.000 1.076 23 N CA -0.915 52.153 53.050 0.030 0.000 0.792 23 N CB 1.220 39.723 38.487 0.026 0.000 1.498 23 N HN -0.099 nan 8.380 nan 0.000 0.474 24 R N 0.748 121.289 120.500 0.067 0.000 2.113 24 R HA -0.214 4.104 4.340 -0.037 0.000 0.244 24 R C 0.298 176.648 176.300 0.084 0.000 1.142 24 R CA 2.203 58.361 56.100 0.097 0.000 0.953 24 R CB -0.344 30.004 30.300 0.081 0.000 0.860 24 R HN 0.716 nan 8.270 nan 0.000 0.438 25 D N 0.336 120.769 120.400 0.055 0.000 2.084 25 D HA -0.159 4.459 4.640 -0.037 0.000 0.194 25 D C 1.541 177.870 176.300 0.048 0.000 0.990 25 D CA 1.348 55.374 54.000 0.043 0.000 0.826 25 D CB -0.391 40.428 40.800 0.032 0.000 0.971 25 D HN 0.308 nan 8.370 nan 0.000 0.453 26 D N 0.652 121.079 120.400 0.046 0.000 2.117 26 D HA -0.076 4.542 4.640 -0.037 0.000 0.198 26 D C 2.048 178.380 176.300 0.053 0.000 0.982 26 D CA 1.046 55.073 54.000 0.044 0.000 0.828 26 D CB -0.225 40.595 40.800 0.034 0.000 0.967 26 D HN 0.115 nan 8.370 nan 0.000 0.464 27 A N 0.876 123.741 122.820 0.074 0.000 1.902 27 A HA -0.122 4.176 4.320 -0.037 0.000 0.217 27 A C 2.415 180.082 177.584 0.138 0.000 1.181 27 A CA 0.944 53.063 52.037 0.137 0.000 0.623 27 A CB -0.782 18.357 19.000 0.231 0.000 0.818 27 A HN 0.188 nan 8.150 nan 0.000 0.443 28 L N -1.215 120.063 121.223 0.093 0.000 2.093 28 L HA -0.139 4.179 4.340 -0.037 0.000 0.208 28 L C 2.779 179.696 176.870 0.079 0.000 1.085 28 L CA 1.615 56.481 54.840 0.044 0.000 0.755 28 L CB -0.461 41.611 42.059 0.022 0.000 0.904 28 L HN 0.470 nan 8.230 nan 0.000 0.435 29 R N 0.172 120.706 120.500 0.057 0.000 2.070 29 R HA -0.143 4.175 4.340 -0.037 0.000 0.233 29 R C 2.236 178.555 176.300 0.031 0.000 1.137 29 R CA 1.700 57.830 56.100 0.049 0.000 0.945 29 R CB -0.249 30.077 30.300 0.043 0.000 0.845 29 R HN 0.114 nan 8.270 nan 0.000 0.430 30 V N 0.670 120.602 119.914 0.031 0.000 2.295 30 V HA -0.247 3.851 4.120 -0.037 0.000 0.246 30 V C 2.281 178.358 176.094 -0.028 0.000 1.049 30 V CA 2.379 64.698 62.300 0.032 0.000 1.024 30 V CB -0.683 31.186 31.823 0.076 0.000 0.648 30 V HN 0.506 nan 8.190 nan 0.000 0.447 31 T N 0.446 114.936 114.554 -0.107 0.000 2.684 31 T HA -0.141 4.187 4.350 -0.037 0.000 0.267 31 T C 1.946 176.354 174.700 -0.486 0.000 1.036 31 T CA 1.596 63.486 62.100 -0.350 0.000 1.148 31 T CB -0.773 67.730 68.868 -0.610 0.000 0.863 31 T HN 0.626 nan 8.240 nan 0.000 0.436 32 G N 1.217 109.842 108.800 -0.291 0.000 2.442 32 G HA2 -0.234 3.704 3.960 -0.037 0.000 0.219 32 G HA3 -0.234 3.704 3.960 -0.037 0.000 0.219 32 G C 1.441 176.332 174.900 -0.015 0.000 1.141 32 G CA 0.808 45.901 45.100 -0.011 0.000 0.763 32 G HN 0.531 nan 8.290 nan 0.000 0.554 33 E N -0.294 119.901 120.200 -0.007 0.000 2.150 33 E HA -0.067 4.261 4.350 -0.037 0.000 0.193 33 E C 2.479 179.116 176.600 0.063 0.000 0.985 33 E CA 1.245 57.665 56.400 0.033 0.000 0.814 33 E CB -0.011 29.716 29.700 0.046 0.000 0.752 33 E HN 0.505 nan 8.360 nan 0.000 0.466 34 V N -0.524 119.413 119.914 0.038 0.000 3.542 34 V HA 0.131 4.229 4.120 -0.037 0.000 0.296 34 V C 1.776 177.912 176.094 0.069 0.000 1.364 34 V CA 0.133 62.517 62.300 0.141 0.000 1.118 34 V CB -0.250 31.648 31.823 0.125 0.000 0.972 34 V HN 0.145 nan 8.190 nan 0.000 0.430 35 R N 0.254 120.721 120.500 -0.055 0.000 2.148 35 R HA -0.011 4.307 4.340 -0.037 0.000 0.227 35 R C 1.614 177.865 176.300 -0.082 0.000 1.103 35 R CA 1.482 57.532 56.100 -0.083 0.000 0.983 35 R CB -0.525 29.739 30.300 -0.060 0.000 0.874 35 R HN 0.475 nan 8.270 nan 0.000 0.451 36 E N 0.675 120.759 120.200 -0.193 0.000 2.204 36 E HA -0.173 4.155 4.350 -0.037 0.000 0.195 36 E C 1.094 177.462 176.600 -0.387 0.000 0.990 36 E CA 1.265 57.445 56.400 -0.368 0.000 0.821 36 E CB -0.076 29.227 29.700 -0.661 0.000 0.750 36 E HN 0.615 nan 8.360 nan 0.000 0.477 37 Y N -0.312 119.986 120.300 -0.004 0.000 2.481 37 Y HA 0.203 4.731 4.550 -0.038 0.000 0.258 37 Y C 1.427 177.329 175.900 0.003 0.000 1.103 37 Y CA -0.415 57.685 58.100 -0.000 0.000 1.287 37 Y CB 0.571 39.029 38.460 -0.004 0.000 1.108 37 Y HN -0.035 nan 8.280 nan 0.000 0.529 38 I N -2.959 117.685 120.570 0.124 0.000 3.239 38 I HA 0.522 4.670 4.170 -0.037 0.000 0.314 38 I C -0.520 175.628 176.117 0.052 0.000 1.126 38 I CA -0.937 60.413 61.300 0.084 0.000 0.973 38 I CB 2.415 40.457 38.000 0.069 0.000 1.252 38 I HN -0.106 nan 8.210 nan 0.000 0.463 39 D N -0.486 119.948 120.400 0.056 0.000 2.567 39 D HA 0.166 4.784 4.640 -0.037 0.000 0.268 39 D C -0.542 175.796 176.300 0.063 0.000 1.448 39 D CA -0.022 54.013 54.000 0.057 0.000 0.811 39 D CB 0.390 41.221 40.800 0.053 0.000 1.192 39 D HN 0.573 nan 8.370 nan 0.000 0.488 40 T N 0.244 114.832 114.554 0.057 0.000 2.937 40 T HA 0.552 4.880 4.350 -0.037 0.000 0.297 40 T C -0.948 173.771 174.700 0.031 0.000 0.991 40 T CA -0.528 61.601 62.100 0.048 0.000 0.990 40 T CB 2.336 71.237 68.868 0.055 0.000 0.991 40 T HN -0.083 nan 8.240 nan 0.000 0.440 41 V N 3.375 123.301 119.914 0.020 0.000 2.540 41 V HA 0.525 4.623 4.120 -0.037 0.000 0.302 41 V C -0.070 175.975 176.094 -0.081 0.000 1.035 41 V CA -0.985 61.313 62.300 -0.004 0.000 0.873 41 V CB 2.072 33.931 31.823 0.061 0.000 0.992 41 V HN 0.731 nan 8.190 nan 0.000 0.428 42 K N 5.240 125.581 120.400 -0.097 0.000 2.253 42 K HA 0.615 4.913 4.320 -0.037 0.000 0.277 42 K C -1.178 175.322 176.600 -0.166 0.000 1.053 42 K CA -0.399 55.798 56.287 -0.150 0.000 0.892 42 K CB 0.760 33.182 32.500 -0.130 0.000 1.102 42 K HN 0.626 nan 8.250 nan 0.000 0.469 43 I N 3.572 124.007 120.570 -0.225 0.000 2.404 43 I HA 0.357 4.505 4.170 -0.037 0.000 0.293 43 I C 0.536 176.567 176.117 -0.144 0.000 0.992 43 I CA -0.680 60.483 61.300 -0.228 0.000 1.149 43 I CB 1.977 39.781 38.000 -0.327 0.000 1.315 43 I HN 0.770 nan 8.210 nan 0.000 0.446 44 G N 3.503 112.270 108.800 -0.054 0.000 3.016 44 G HA2 0.318 4.256 3.960 -0.037 0.000 0.270 44 G HA3 0.318 4.256 3.960 -0.037 0.000 0.270 44 G C 0.038 174.977 174.900 0.066 0.000 1.352 44 G CA -0.255 44.856 45.100 0.020 0.000 1.060 44 G HN 0.580 nan 8.290 nan 0.000 0.538 45 Y N 0.296 120.643 120.300 0.078 0.000 2.352 45 Y HA -0.035 4.498 4.550 -0.029 0.000 0.292 45 Y C -0.021 175.849 175.900 -0.050 0.000 1.136 45 Y CA 0.905 58.959 58.100 -0.077 0.000 1.227 45 Y CB -0.525 37.840 38.460 -0.158 0.000 0.991 45 Y HN 0.327 nan 8.280 nan 0.000 0.545 46 P HA -0.233 nan 4.420 nan 0.000 0.215 46 P C 1.617 178.933 177.300 0.027 0.000 1.157 46 P CA 1.294 64.425 63.100 0.051 0.000 0.874 46 P CB 0.015 31.729 31.700 0.024 0.000 0.790 47 L N -0.800 120.429 121.223 0.009 0.000 2.044 47 L HA -0.082 4.236 4.340 -0.037 0.000 0.205 47 L C 2.203 179.090 176.870 0.028 0.000 1.075 47 L CA 1.759 56.597 54.840 -0.002 0.000 0.747 47 L CB -1.216 40.813 42.059 -0.051 0.000 0.903 47 L HN -0.200 nan 8.230 nan 0.000 0.435 48 V N -0.131 119.817 119.914 0.057 0.000 2.343 48 V HA -0.291 3.807 4.120 -0.037 0.000 0.247 48 V C 2.522 178.649 176.094 0.055 0.000 1.051 48 V CA 1.949 64.296 62.300 0.079 0.000 1.036 48 V CB -0.511 31.397 31.823 0.143 0.000 0.654 48 V HN 0.430 nan 8.190 nan 0.000 0.451 49 L N -0.673 120.580 121.223 0.050 0.000 2.291 49 L HA -0.064 4.254 4.340 -0.037 0.000 0.214 49 L C 2.383 179.254 176.870 0.002 0.000 1.120 49 L CA 1.076 55.916 54.840 0.001 0.000 0.799 49 L CB -0.427 41.612 42.059 -0.034 0.000 0.925 49 L HN 0.293 nan 8.230 nan 0.000 0.446 50 S N -0.930 114.779 115.700 0.015 0.000 2.439 50 S HA -0.002 4.446 4.470 -0.037 0.000 0.224 50 S C 1.575 176.187 174.600 0.020 0.000 1.029 50 S CA 0.649 58.857 58.200 0.013 0.000 0.946 50 S CB 0.213 63.422 63.200 0.014 0.000 0.797 50 S HN 0.364 nan 8.310 nan 0.000 0.504 51 E N 0.076 120.295 120.200 0.031 0.000 2.514 51 E HA 0.339 4.667 4.350 -0.037 0.000 0.215 51 E C 0.780 177.406 176.600 0.043 0.000 0.946 51 E CA 0.314 56.739 56.400 0.041 0.000 1.038 51 E CB 1.093 30.829 29.700 0.060 0.000 1.069 51 E HN 0.397 nan 8.360 nan 0.000 0.503 52 G N 1.647 110.471 108.800 0.040 0.000 2.663 52 G HA2 -0.199 3.739 3.960 -0.037 0.000 0.686 52 G HA3 -0.199 3.739 3.960 -0.037 0.000 0.686 52 G C 0.529 175.465 174.900 0.060 0.000 1.246 52 G CA -0.189 44.937 45.100 0.042 0.000 0.795 52 G HN -0.073 nan 8.290 nan 0.000 0.627 53 M N 0.886 120.524 119.600 0.065 0.000 2.460 53 M HA -0.025 4.433 4.480 -0.037 0.000 0.263 53 M C 2.167 178.512 176.300 0.076 0.000 1.071 53 M CA 1.941 57.292 55.300 0.086 0.000 1.096 53 M CB -1.042 31.615 32.600 0.094 0.000 1.408 53 M HN 0.763 nan 8.290 nan 0.000 0.463 54 D N -0.016 120.423 120.400 0.066 0.000 2.311 54 D HA -0.184 4.434 4.640 -0.037 0.000 0.212 54 D C 1.820 178.174 176.300 0.091 0.000 0.972 54 D CA 0.831 54.871 54.000 0.068 0.000 0.887 54 D CB -0.538 40.295 40.800 0.055 0.000 0.915 54 D HN 0.320 nan 8.370 nan 0.000 0.497 55 I N 1.141 121.772 120.570 0.101 0.000 2.493 55 I HA -0.177 3.971 4.170 -0.037 0.000 0.254 55 I C 2.216 178.440 176.117 0.179 0.000 1.160 55 I CA 0.617 62.014 61.300 0.160 0.000 1.445 55 I CB -0.080 37.991 38.000 0.119 0.000 1.086 55 I HN -0.090 nan 8.210 nan 0.000 0.433 56 I N 0.269 120.886 120.570 0.079 0.000 2.142 56 I HA -0.309 3.839 4.170 -0.037 0.000 0.240 56 I C 2.615 178.815 176.117 0.138 0.000 1.078 56 I CA 1.413 62.748 61.300 0.057 0.000 1.343 56 I CB -0.770 37.242 38.000 0.020 0.000 1.046 56 I HN 0.243 nan 8.210 nan 0.000 0.405 57 A N 0.301 123.187 122.820 0.110 0.000 1.940 57 A HA -0.296 4.003 4.320 -0.037 0.000 0.219 57 A C 2.279 179.926 177.584 0.107 0.000 1.176 57 A CA 2.205 54.298 52.037 0.094 0.000 0.631 57 A CB -0.699 18.339 19.000 0.064 0.000 0.814 57 A HN 0.547 nan 8.150 nan 0.000 0.446 58 E N -1.498 118.789 120.200 0.144 0.000 2.106 58 E HA -0.146 4.182 4.350 -0.037 0.000 0.192 58 E C 1.563 178.221 176.600 0.097 0.000 0.984 58 E CA 1.002 57.463 56.400 0.101 0.000 0.806 58 E CB -0.231 29.541 29.700 0.120 0.000 0.750 58 E HN 0.547 nan 8.360 nan 0.000 0.458 59 F N 1.016 120.997 119.950 0.051 0.000 2.186 59 F HA -0.023 4.482 4.527 -0.036 0.000 0.299 59 F C 2.416 178.283 175.800 0.112 0.000 1.090 59 F CA 1.150 59.257 58.000 0.179 0.000 1.307 59 F CB -0.186 38.969 39.000 0.258 0.000 1.019 59 F HN -0.046 nan 8.300 nan 0.000 0.489 60 R N 0.004 120.650 120.500 0.242 0.000 2.075 60 R HA -0.158 4.160 4.340 -0.037 0.000 0.232 60 R C 2.261 178.577 176.300 0.027 0.000 1.126 60 R CA 1.424 57.605 56.100 0.135 0.000 0.963 60 R CB -0.354 30.008 30.300 0.104 0.000 0.858 60 R HN 0.187 nan 8.270 nan 0.000 0.435 61 K N 0.601 120.987 120.400 -0.023 0.000 2.032 61 K HA -0.145 4.153 4.320 -0.037 0.000 0.209 61 K C 2.116 178.594 176.600 -0.203 0.000 1.048 61 K CA 1.327 57.561 56.287 -0.088 0.000 0.927 61 K CB 0.108 32.559 32.500 -0.081 0.000 0.712 61 K HN 0.024 nan 8.250 nan 0.000 0.441 62 R N -0.896 119.351 120.500 -0.420 0.000 2.090 62 R HA -0.043 4.275 4.340 -0.037 0.000 0.228 62 R C 1.824 177.672 176.300 -0.754 0.000 1.110 62 R CA 1.329 56.954 56.100 -0.792 0.000 0.973 62 R CB 0.016 29.400 30.300 -1.526 0.000 0.869 62 R HN 0.312 nan 8.270 nan 0.000 0.440 63 F N -1.791 118.129 119.950 -0.051 0.000 2.747 63 F HA 0.282 4.785 4.527 -0.040 0.000 0.305 63 F C 1.350 177.154 175.800 0.006 0.000 1.065 63 F CA 0.161 58.143 58.000 -0.031 0.000 1.230 63 F CB 0.296 39.276 39.000 -0.034 0.000 1.027 63 F HN 0.087 nan 8.300 nan 0.000 0.607 64 G N 1.881 110.773 108.800 0.152 0.000 2.283 64 G HA2 -0.335 3.603 3.960 -0.037 0.000 0.280 64 G HA3 -0.335 3.603 3.960 -0.037 0.000 0.280 64 G C 0.259 175.243 174.900 0.141 0.000 1.029 64 G CA 0.160 45.329 45.100 0.115 0.000 0.840 64 G HN 0.535 nan 8.290 nan 0.000 0.505 65 C N -1.286 118.138 119.300 0.207 0.000 2.520 65 C HA 0.819 5.257 4.460 -0.037 0.000 0.376 65 C C 1.152 176.216 174.990 0.123 0.000 1.268 65 C CA -1.840 57.274 59.018 0.160 0.000 2.414 65 C CB 0.646 28.501 27.740 0.192 0.000 2.521 65 C HN 0.581 nan 8.230 nan 0.000 0.618 66 R N 1.221 121.769 120.500 0.080 0.000 2.590 66 R HA 0.467 4.785 4.340 -0.037 0.000 0.274 66 R C -0.280 176.046 176.300 0.043 0.000 1.061 66 R CA 0.006 56.138 56.100 0.054 0.000 1.081 66 R CB 0.270 30.593 30.300 0.038 0.000 0.984 66 R HN 0.608 nan 8.270 nan 0.000 0.448 67 I N 4.647 125.228 120.570 0.018 0.000 2.389 67 I HA 0.303 4.451 4.170 -0.037 0.000 0.288 67 I C 0.052 176.122 176.117 -0.078 0.000 0.999 67 I CA -0.591 60.687 61.300 -0.037 0.000 1.129 67 I CB 1.545 39.519 38.000 -0.045 0.000 1.288 67 I HN 0.510 nan 8.210 nan 0.000 0.444 68 I N 5.127 125.611 120.570 -0.143 0.000 2.312 68 I HA 0.388 4.536 4.170 -0.037 0.000 0.290 68 I C 0.648 176.573 176.117 -0.319 0.000 1.008 68 I CA -0.549 60.622 61.300 -0.214 0.000 1.226 68 I CB 1.689 39.503 38.000 -0.310 0.000 1.371 68 I HN 0.631 nan 8.210 nan 0.000 0.468 69 A N 5.662 128.222 122.820 -0.435 0.000 2.350 69 A HA 0.612 4.910 4.320 -0.037 0.000 0.293 69 A C 0.600 177.730 177.584 -0.756 0.000 1.231 69 A CA -0.398 51.120 52.037 -0.865 0.000 0.883 69 A CB 0.180 18.373 19.000 -1.344 0.000 1.133 69 A HN 0.838 nan 8.150 nan 0.000 0.533 70 A N 3.272 125.792 122.820 -0.499 0.000 3.126 70 A HA 0.532 4.830 4.320 -0.037 0.000 0.268 70 A C 0.216 177.762 177.584 -0.063 0.000 1.605 70 A CA -0.315 51.586 52.037 -0.227 0.000 1.305 70 A CB -0.899 18.013 19.000 -0.146 0.000 1.160 70 A HN 0.861 nan 8.150 nan 0.000 0.609 71 F N 1.036 120.765 119.950 -0.368 0.000 2.695 71 F HA 0.272 4.790 4.527 -0.014 0.000 0.303 71 F C 1.650 177.412 175.800 -0.062 0.000 1.091 71 F CA 0.116 57.819 58.000 -0.496 0.000 1.300 71 F CB 0.334 39.051 39.000 -0.471 0.000 1.071 71 F HN 0.632 nan 8.300 nan 0.000 0.578 72 A N 1.281 124.162 122.820 0.101 0.000 2.511 72 A HA -0.213 4.085 4.320 -0.037 0.000 0.297 72 A C 0.233 177.950 177.584 0.222 0.000 1.476 72 A CA 0.082 52.168 52.037 0.082 0.000 0.757 72 A CB -2.545 16.564 19.000 0.182 0.000 1.072 72 A HN 0.116 nan 8.150 nan 0.000 0.413 73 V N -0.771 119.229 119.914 0.143 0.000 2.540 73 V HA 0.337 4.435 4.120 -0.037 0.000 0.297 73 V C 1.097 177.247 176.094 0.093 0.000 1.024 73 V CA 1.279 63.662 62.300 0.139 0.000 1.105 73 V CB 1.049 32.922 31.823 0.084 0.000 0.938 73 V HN 1.677 nan 8.190 nan 0.000 0.482 74 A N 3.896 126.750 122.820 0.057 0.000 3.106 74 A HA 0.403 4.701 4.320 -0.037 0.000 0.227 74 A C -0.202 177.346 177.584 -0.061 0.000 0.920 74 A CA -0.426 51.569 52.037 -0.070 0.000 1.088 74 A CB 0.022 18.985 19.000 -0.061 0.000 1.233 74 A HN 0.730 nan 8.150 nan 0.000 0.503 75 D N 0.005 120.383 120.400 -0.036 0.000 2.650 75 D HA 0.542 5.160 4.640 -0.037 0.000 0.255 75 D C 0.397 176.679 176.300 -0.030 0.000 1.135 75 D CA -0.336 53.649 54.000 -0.024 0.000 1.099 75 D CB 1.612 42.408 40.800 -0.008 0.000 1.273 75 D HN 0.463 nan 8.370 nan 0.000 0.628 76 I N -1.905 118.655 120.570 -0.018 0.000 3.004 76 I HA 0.233 4.381 4.170 -0.037 0.000 0.287 76 I C -1.833 174.278 176.117 -0.011 0.000 1.144 76 I CA -1.417 59.875 61.300 -0.015 0.000 1.353 76 I CB 0.381 38.375 38.000 -0.009 0.000 1.417 76 I HN 0.106 nan 8.210 nan 0.000 0.602 77 P HA -0.175 nan 4.420 nan 0.000 0.215 77 P C 1.114 178.415 177.300 0.001 0.000 1.157 77 P CA 1.712 64.811 63.100 -0.002 0.000 0.874 77 P CB 0.097 31.798 31.700 0.000 0.000 0.790 78 E N -1.291 118.910 120.200 0.001 0.000 2.110 78 E HA -0.124 4.204 4.350 -0.037 0.000 0.193 78 E C 1.997 178.598 176.600 0.002 0.000 0.988 78 E CA 1.634 58.036 56.400 0.003 0.000 0.804 78 E CB -1.249 28.452 29.700 0.002 0.000 0.745 78 E HN 0.229 nan 8.360 nan 0.000 0.458 79 T N 0.732 115.285 114.554 -0.001 0.000 2.812 79 T HA -0.065 4.263 4.350 -0.037 0.000 0.264 79 T C 1.486 176.187 174.700 0.001 0.000 1.042 79 T CA 1.087 63.186 62.100 -0.002 0.000 1.140 79 T CB -0.245 68.619 68.868 -0.007 0.000 0.870 79 T HN 0.073 nan 8.240 nan 0.000 0.445 80 N N 1.225 119.926 118.700 0.002 0.000 2.104 80 N HA -0.098 4.620 4.740 -0.037 0.000 0.190 80 N C 1.799 177.311 175.510 0.004 0.000 1.024 80 N CA 1.010 54.063 53.050 0.005 0.000 0.853 80 N CB -0.336 38.153 38.487 0.002 0.000 1.008 80 N HN 0.571 nan 8.380 nan 0.000 0.424 81 E N 1.030 121.235 120.200 0.009 0.000 2.085 81 E HA -0.199 4.129 4.350 -0.037 0.000 0.194 81 E C 1.493 178.099 176.600 0.010 0.000 0.994 81 E CA 1.176 57.586 56.400 0.017 0.000 0.801 81 E CB 0.087 29.800 29.700 0.021 0.000 0.743 81 E HN 0.295 nan 8.360 nan 0.000 0.453 82 K N 0.173 120.577 120.400 0.007 0.000 2.032 82 K HA -0.144 4.154 4.320 -0.037 0.000 0.209 82 K C 2.279 178.877 176.600 -0.003 0.000 1.048 82 K CA 1.580 57.870 56.287 0.005 0.000 0.927 82 K CB -0.183 32.319 32.500 0.003 0.000 0.712 82 K HN 0.244 nan 8.250 nan 0.000 0.441 83 I N 0.762 121.330 120.570 -0.003 0.000 2.179 83 I HA -0.362 3.786 4.170 -0.037 0.000 0.242 83 I C 2.474 178.551 176.117 -0.066 0.000 1.088 83 I CA 1.002 62.308 61.300 0.009 0.000 1.357 83 I CB -0.367 37.661 38.000 0.047 0.000 1.051 83 I HN 0.270 nan 8.210 nan 0.000 0.409 84 C N 0.409 119.627 119.300 -0.135 0.000 2.429 84 C HA -0.124 4.314 4.460 -0.037 0.000 0.277 84 C C 2.907 177.692 174.990 -0.342 0.000 1.262 84 C CA 0.667 59.453 59.018 -0.386 0.000 1.733 84 C CB -1.230 26.389 27.740 -0.202 0.000 2.010 84 C HN 0.411 nan 8.230 nan 0.000 0.483 85 R N 0.997 121.457 120.500 -0.066 0.000 2.080 85 R HA -0.134 4.184 4.340 -0.037 0.000 0.236 85 R C 2.452 178.761 176.300 0.014 0.000 1.137 85 R CA 1.734 57.856 56.100 0.035 0.000 0.943 85 R CB -0.600 29.733 30.300 0.055 0.000 0.846 85 R HN 0.549 nan 8.270 nan 0.000 0.431 86 A N 0.308 123.125 122.820 -0.006 0.000 1.908 86 A HA -0.180 4.118 4.320 -0.037 0.000 0.218 86 A C 2.194 179.793 177.584 0.024 0.000 1.181 86 A CA 2.117 54.167 52.037 0.023 0.000 0.627 86 A CB -0.821 18.198 19.000 0.033 0.000 0.818 86 A HN 0.326 nan 8.150 nan 0.000 0.445 87 T N -0.493 114.027 114.554 -0.057 0.000 2.737 87 T HA -0.063 4.265 4.350 -0.037 0.000 0.265 87 T C 1.497 176.158 174.700 -0.065 0.000 1.038 87 T CA 1.553 63.594 62.100 -0.098 0.000 1.144 87 T CB -0.397 68.294 68.868 -0.296 0.000 0.866 87 T HN 0.401 nan 8.240 nan 0.000 0.434 88 F N 1.691 121.651 119.950 0.016 0.000 2.259 88 F HA 0.163 4.672 4.527 -0.031 0.000 0.298 88 F C 2.269 178.076 175.800 0.011 0.000 1.088 88 F CA 0.130 58.130 58.000 0.000 0.000 1.358 88 F CB -0.631 38.368 39.000 -0.001 0.000 1.040 88 F HN 0.074 nan 8.300 nan 0.000 0.505 89 K N 0.839 121.354 120.400 0.192 0.000 2.103 89 K HA -0.159 4.139 4.320 -0.037 0.000 0.207 89 K C 2.019 178.677 176.600 0.097 0.000 1.048 89 K CA 1.316 57.674 56.287 0.118 0.000 0.930 89 K CB -0.266 32.285 32.500 0.084 0.000 0.716 89 K HN 0.220 nan 8.250 nan 0.000 0.444 90 A N -0.035 122.843 122.820 0.095 0.000 2.206 90 A HA 0.127 4.425 4.320 -0.037 0.000 0.211 90 A C 1.368 179.000 177.584 0.080 0.000 1.158 90 A CA 1.140 53.225 52.037 0.081 0.000 0.761 90 A CB -0.298 18.752 19.000 0.083 0.000 0.801 90 A HN 0.603 nan 8.150 nan 0.000 0.473 91 G N -2.419 106.442 108.800 0.102 0.000 2.163 91 G HA2 0.165 4.103 3.960 -0.037 0.000 0.213 91 G HA3 0.165 4.103 3.960 -0.037 0.000 0.213 91 G C 0.382 175.335 174.900 0.089 0.000 0.991 91 G CA 0.098 45.251 45.100 0.088 0.000 0.653 91 G HN 1.525 nan 8.290 nan 0.000 0.518 92 A N 0.336 123.224 122.820 0.112 0.000 2.511 92 A HA 0.491 4.789 4.320 -0.037 0.000 0.242 92 A C 1.196 178.877 177.584 0.163 0.000 1.069 92 A CA 0.945 53.039 52.037 0.095 0.000 0.763 92 A CB 0.263 19.269 19.000 0.009 0.000 1.001 92 A HN 0.267 nan 8.150 nan 0.000 0.498 93 D N 0.662 121.108 120.400 0.077 0.000 2.289 93 D HA 0.265 4.883 4.640 -0.037 0.000 0.207 93 D C 0.662 177.003 176.300 0.069 0.000 0.966 93 D CA 1.656 55.676 54.000 0.032 0.000 0.868 93 D CB 0.284 41.096 40.800 0.020 0.000 0.943 93 D HN 0.711 nan 8.370 nan 0.000 0.514 94 A N 0.241 123.170 122.820 0.181 0.000 2.606 94 A HA 0.661 4.959 4.320 -0.037 0.000 0.293 94 A C -1.563 176.157 177.584 0.225 0.000 1.082 94 A CA -0.593 51.611 52.037 0.278 0.000 0.685 94 A CB 1.890 21.087 19.000 0.327 0.000 1.284 94 A HN 0.073 nan 8.150 nan 0.000 0.408 95 I N 0.716 121.439 120.570 0.255 0.000 2.769 95 I HA 0.589 4.737 4.170 -0.037 0.000 0.298 95 I C -1.421 174.733 176.117 0.062 0.000 1.128 95 I CA -1.221 60.074 61.300 -0.009 0.000 1.031 95 I CB 1.751 39.664 38.000 -0.145 0.000 1.235 95 I HN 0.630 nan 8.210 nan 0.000 0.423 96 I N 6.898 127.433 120.570 -0.059 0.000 2.331 96 I HA 0.387 4.535 4.170 -0.037 0.000 0.292 96 I C -0.776 175.334 176.117 -0.013 0.000 0.998 96 I CA -0.616 60.678 61.300 -0.009 0.000 1.267 96 I CB 1.525 39.473 38.000 -0.087 0.000 1.386 96 I HN 0.168 nan 8.210 nan 0.000 0.476 97 V N 5.434 125.350 119.914 0.002 0.000 2.656 97 V HA 0.311 4.409 4.120 -0.037 0.000 0.307 97 V C -0.037 176.040 176.094 -0.029 0.000 1.051 97 V CA -0.838 61.460 62.300 -0.004 0.000 0.893 97 V CB 1.810 33.641 31.823 0.013 0.000 0.999 97 V HN 0.566 nan 8.190 nan 0.000 0.426 98 H N 2.552 121.598 119.070 -0.040 0.000 2.764 98 H HA 0.150 4.683 4.556 -0.039 0.000 0.341 98 H C 1.141 176.389 175.328 -0.133 0.000 1.072 98 H CA 0.982 56.977 56.048 -0.088 0.000 1.444 98 H CB 1.831 31.397 29.762 -0.327 0.000 1.458 98 H HN 0.864 nan 8.280 nan 0.000 0.572 99 G N 3.303 112.187 108.800 0.141 0.000 2.683 99 G HA2 -0.169 3.769 3.960 -0.037 0.000 0.213 99 G HA3 -0.169 3.769 3.960 -0.037 0.000 0.213 99 G C 1.468 176.407 174.900 0.065 0.000 1.142 99 G CA 0.081 45.233 45.100 0.086 0.000 0.793 99 G HN 0.657 nan 8.290 nan 0.000 0.534 100 F N 1.788 121.817 119.950 0.132 0.000 2.216 100 F HA 0.106 4.610 4.527 -0.039 0.000 0.300 100 F C -0.219 175.598 175.800 0.030 0.000 1.085 100 F CA 0.257 58.294 58.000 0.062 0.000 1.326 100 F CB -1.595 37.419 39.000 0.024 0.000 1.027 100 F HN 0.024 nan 8.300 nan 0.000 0.497 101 P HA 0.198 nan 4.420 nan 0.000 0.234 101 P C 0.527 177.797 177.300 -0.050 0.000 1.167 101 P CA 1.279 64.276 63.100 -0.173 0.000 0.763 101 P CB -0.210 31.306 31.700 -0.307 0.000 0.835 102 G N -1.192 107.594 108.800 -0.022 0.000 2.592 102 G HA2 0.032 3.970 3.960 -0.037 0.000 0.684 102 G HA3 0.032 3.970 3.960 -0.037 0.000 0.684 102 G C 0.768 175.671 174.900 0.005 0.000 1.291 102 G CA -0.446 44.662 45.100 0.013 0.000 0.891 102 G HN 0.127 nan 8.290 nan 0.000 0.544 103 A N -0.426 122.404 122.820 0.016 0.000 1.930 103 A HA 0.088 4.386 4.320 -0.037 0.000 0.217 103 A C 2.161 179.750 177.584 0.008 0.000 1.175 103 A CA 2.574 54.620 52.037 0.016 0.000 0.627 103 A CB -0.584 18.429 19.000 0.022 0.000 0.815 103 A HN 1.408 nan 8.150 nan 0.000 0.443 104 D N -0.159 120.244 120.400 0.005 0.000 2.144 104 D HA -0.094 4.524 4.640 -0.037 0.000 0.200 104 D C 1.815 178.114 176.300 -0.002 0.000 0.978 104 D CA 1.661 55.663 54.000 0.003 0.000 0.833 104 D CB -0.889 39.913 40.800 0.004 0.000 0.961 104 D HN 0.294 nan 8.370 nan 0.000 0.470 105 S N -0.283 115.411 115.700 -0.011 0.000 2.383 105 S HA -0.049 4.399 4.470 -0.037 0.000 0.227 105 S C 2.226 176.818 174.600 -0.013 0.000 1.026 105 S CA 0.767 58.956 58.200 -0.020 0.000 0.981 105 S CB -0.163 63.009 63.200 -0.046 0.000 0.818 105 S HN 0.194 nan 8.310 nan 0.000 0.472 106 V N 1.916 121.823 119.914 -0.012 0.000 2.379 106 V HA -0.086 4.012 4.120 -0.037 0.000 0.245 106 V C 2.480 178.576 176.094 0.002 0.000 1.044 106 V CA 1.608 63.905 62.300 -0.005 0.000 1.036 106 V CB -0.592 31.228 31.823 -0.004 0.000 0.664 106 V HN 0.264 nan 8.190 nan 0.000 0.453 107 R N 1.445 121.947 120.500 0.004 0.000 2.105 107 R HA -0.113 4.205 4.340 -0.037 0.000 0.239 107 R C 2.132 178.441 176.300 0.015 0.000 1.135 107 R CA 1.922 58.027 56.100 0.008 0.000 0.967 107 R CB -1.060 29.245 30.300 0.008 0.000 0.861 107 R HN 0.439 nan 8.270 nan 0.000 0.442 108 A N -0.356 122.472 122.820 0.014 0.000 1.908 108 A HA -0.203 4.095 4.320 -0.037 0.000 0.218 108 A C 2.557 180.162 177.584 0.037 0.000 1.181 108 A CA 1.769 53.819 52.037 0.021 0.000 0.627 108 A CB -1.116 17.892 19.000 0.014 0.000 0.818 108 A HN 0.553 nan 8.150 nan 0.000 0.445 109 C N -0.908 118.414 119.300 0.037 0.000 2.453 109 C HA -0.003 4.435 4.460 -0.037 0.000 0.277 109 C C 2.624 177.669 174.990 0.092 0.000 1.262 109 C CA 0.869 59.926 59.018 0.065 0.000 1.718 109 C CB -1.536 26.232 27.740 0.048 0.000 2.031 109 C HN 0.633 nan 8.230 nan 0.000 0.480 110 L N 1.383 122.635 121.223 0.049 0.000 2.042 110 L HA -0.194 4.124 4.340 -0.037 0.000 0.210 110 L C 2.379 179.271 176.870 0.036 0.000 1.076 110 L CA 1.454 56.313 54.840 0.030 0.000 0.749 110 L CB -0.811 41.249 42.059 0.001 0.000 0.893 110 L HN 0.418 nan 8.230 nan 0.000 0.432 111 N N -0.217 118.506 118.700 0.039 0.000 2.069 111 N HA -0.151 4.567 4.740 -0.037 0.000 0.191 111 N C 1.873 177.416 175.510 0.055 0.000 1.031 111 N CA 1.370 54.440 53.050 0.035 0.000 0.852 111 N CB -0.582 37.923 38.487 0.031 0.000 1.018 111 N HN 0.119 nan 8.380 nan 0.000 0.423 112 V N 1.498 121.471 119.914 0.098 0.000 2.358 112 V HA -0.151 3.947 4.120 -0.037 0.000 0.246 112 V C 2.424 178.615 176.094 0.163 0.000 1.047 112 V CA 1.682 64.074 62.300 0.153 0.000 1.035 112 V CB -1.032 30.918 31.823 0.212 0.000 0.658 112 V HN 0.293 nan 8.190 nan 0.000 0.452 113 A N -0.429 122.499 122.820 0.180 0.000 1.908 113 A HA -0.284 4.014 4.320 -0.037 0.000 0.218 113 A C 2.198 179.707 177.584 -0.124 0.000 1.181 113 A CA 2.093 54.103 52.037 -0.045 0.000 0.627 113 A CB -0.535 18.475 19.000 0.017 0.000 0.818 113 A HN 0.613 nan 8.150 nan 0.000 0.445 114 E N -0.908 119.263 120.200 -0.049 0.000 2.085 114 E HA -0.226 4.103 4.350 -0.037 0.000 0.194 114 E C 2.071 178.640 176.600 -0.052 0.000 0.994 114 E CA 1.241 57.609 56.400 -0.054 0.000 0.801 114 E CB -0.130 29.554 29.700 -0.027 0.000 0.743 114 E HN 0.789 nan 8.360 nan 0.000 0.453 115 E N -0.151 120.034 120.200 -0.026 0.000 2.204 115 E HA -0.138 4.190 4.350 -0.037 0.000 0.194 115 E C 1.509 178.086 176.600 -0.039 0.000 0.989 115 E CA 0.780 57.170 56.400 -0.017 0.000 0.824 115 E CB 0.189 29.898 29.700 0.015 0.000 0.756 115 E HN 0.243 nan 8.360 nan 0.000 0.477 116 M N -1.220 118.329 119.600 -0.086 0.000 2.313 116 M HA 0.201 4.659 4.480 -0.037 0.000 0.273 116 M C 0.765 176.940 176.300 -0.207 0.000 1.049 116 M CA 0.465 55.686 55.300 -0.131 0.000 1.004 116 M CB 1.542 34.063 32.600 -0.131 0.000 1.461 116 M HN 0.157 nan 8.290 nan 0.000 0.514 117 G N 2.717 111.401 108.800 -0.194 0.000 2.314 117 G HA2 -0.209 3.730 3.960 -0.037 0.000 0.292 117 G HA3 -0.209 3.730 3.960 -0.037 0.000 0.292 117 G C -0.236 174.500 174.900 -0.273 0.000 1.059 117 G CA 0.058 45.047 45.100 -0.186 0.000 0.982 117 G HN 0.333 nan 8.290 nan 0.000 0.505 118 R N -0.752 119.502 120.500 -0.410 0.000 2.960 118 R HA 0.770 5.088 4.340 -0.037 0.000 0.249 118 R C -0.268 175.854 176.300 -0.296 0.000 1.192 118 R CA -0.903 54.886 56.100 -0.518 0.000 1.035 118 R CB 0.798 30.292 30.300 -1.342 0.000 1.234 118 R HN 0.271 nan 8.270 nan 0.000 0.493 119 E N 0.649 120.752 120.200 -0.162 0.000 2.238 119 E HA 0.403 4.731 4.350 -0.037 0.000 0.267 119 E C -0.785 175.869 176.600 0.091 0.000 0.887 119 E CA -0.916 55.450 56.400 -0.057 0.000 0.769 119 E CB 2.727 32.399 29.700 -0.047 0.000 1.187 119 E HN 0.125 nan 8.360 nan 0.000 0.416 120 V N 3.138 123.060 119.914 0.013 0.000 2.435 120 V HA 0.371 4.469 4.120 -0.037 0.000 0.290 120 V C -0.585 175.462 176.094 -0.078 0.000 1.030 120 V CA -0.569 61.774 62.300 0.072 0.000 0.881 120 V CB 0.612 32.449 31.823 0.023 0.000 0.983 120 V HN 0.467 nan 8.190 nan 0.000 0.445 121 F N 4.512 124.433 119.950 -0.048 0.000 2.427 121 F HA 0.539 5.045 4.527 -0.035 0.000 0.346 121 F C -0.084 175.647 175.800 -0.114 0.000 1.120 121 F CA -0.673 57.280 58.000 -0.079 0.000 1.033 121 F CB 1.651 40.639 39.000 -0.020 0.000 1.126 121 F HN 0.273 nan 8.300 nan 0.000 0.462 122 L N 5.627 126.799 121.223 -0.084 0.000 2.260 122 L HA 0.458 4.776 4.340 -0.037 0.000 0.289 122 L C -0.936 175.980 176.870 0.076 0.000 1.057 122 L CA -0.633 54.176 54.840 -0.052 0.000 0.811 122 L CB 0.660 42.613 42.059 -0.177 0.000 1.184 122 L HN 0.509 nan 8.230 nan 0.000 0.429 123 L N 5.105 126.364 121.223 0.060 0.000 2.281 123 L HA 0.404 4.722 4.340 -0.037 0.000 0.285 123 L C 1.017 177.983 176.870 0.160 0.000 1.074 123 L CA 0.944 55.825 54.840 0.068 0.000 0.817 123 L CB 0.946 42.936 42.059 -0.116 0.000 1.168 123 L HN 0.903 nan 8.230 nan 0.000 0.434 124 T N 0.767 115.436 114.554 0.192 0.000 3.056 124 T HA 0.250 4.578 4.350 -0.037 0.000 0.243 124 T C 0.459 175.274 174.700 0.191 0.000 0.995 124 T CA 0.050 62.275 62.100 0.209 0.000 1.091 124 T CB -0.064 68.925 68.868 0.202 0.000 0.990 124 T HN 0.564 nan 8.240 nan 0.000 0.464 125 E N 0.284 120.576 120.200 0.154 0.000 2.248 125 E HA 0.550 4.878 4.350 -0.037 0.000 0.267 125 E C -1.075 175.610 176.600 0.141 0.000 0.877 125 E CA -0.735 55.744 56.400 0.131 0.000 0.759 125 E CB 1.908 31.649 29.700 0.069 0.000 1.182 125 E HN 0.329 nan 8.360 nan 0.000 0.418 126 M N 1.665 121.369 119.600 0.172 0.000 2.283 126 M HA 0.154 4.612 4.480 -0.037 0.000 0.314 126 M C 1.184 177.577 176.300 0.154 0.000 1.153 126 M CA -0.164 55.269 55.300 0.222 0.000 1.084 126 M CB 1.399 34.246 32.600 0.412 0.000 1.468 126 M HN 0.645 nan 8.290 nan 0.000 0.474 127 S N -1.204 114.616 115.700 0.201 0.000 2.524 127 S HA 0.023 4.471 4.470 -0.037 0.000 0.216 127 S C 0.538 175.214 174.600 0.127 0.000 0.987 127 S CA -0.232 58.042 58.200 0.123 0.000 0.909 127 S CB -0.433 62.831 63.200 0.106 0.000 0.781 127 S HN 0.769 nan 8.310 nan 0.000 0.521 128 H N 0.783 119.874 119.070 0.035 0.000 2.508 128 H HA 0.445 4.982 4.556 -0.033 0.000 0.358 128 H C -2.406 172.928 175.328 0.011 0.000 1.212 128 H CA -1.976 54.087 56.048 0.025 0.000 1.356 128 H CB -0.293 29.490 29.762 0.035 0.000 1.525 128 H HN -0.098 nan 8.280 nan 0.000 0.578 129 P HA -0.098 nan 4.420 nan 0.000 0.216 129 P C 1.734 178.880 177.300 -0.255 0.000 1.150 129 P CA 2.231 65.252 63.100 -0.132 0.000 0.837 129 P CB -0.385 31.292 31.700 -0.038 0.000 0.786 130 G N 0.073 108.698 108.800 -0.291 0.000 2.479 130 G HA2 -0.233 3.705 3.960 -0.037 0.000 0.220 130 G HA3 -0.233 3.705 3.960 -0.037 0.000 0.220 130 G C 1.613 176.273 174.900 -0.401 0.000 1.115 130 G CA 0.737 45.690 45.100 -0.245 0.000 0.757 130 G HN 0.342 nan 8.290 nan 0.000 0.560 131 A N 0.893 123.247 122.820 -0.777 0.000 2.032 131 A HA -0.094 4.204 4.320 -0.037 0.000 0.221 131 A C 2.096 179.551 177.584 -0.215 0.000 1.165 131 A CA 1.823 53.629 52.037 -0.386 0.000 0.645 131 A CB -0.323 18.486 19.000 -0.319 0.000 0.807 131 A HN 0.502 nan 8.150 nan 0.000 0.453 132 E N -0.832 119.229 120.200 -0.231 0.000 2.268 132 E HA -0.115 4.213 4.350 -0.037 0.000 0.195 132 E C 1.923 178.377 176.600 -0.243 0.000 0.995 132 E CA 0.960 57.249 56.400 -0.184 0.000 0.836 132 E CB -0.214 29.389 29.700 -0.162 0.000 0.763 132 E HN 0.716 nan 8.360 nan 0.000 0.491 133 M N -0.860 118.523 119.600 -0.362 0.000 2.123 133 M HA -0.070 4.388 4.480 -0.037 0.000 0.263 133 M C 1.182 176.972 176.300 -0.850 0.000 1.069 133 M CA 1.736 56.617 55.300 -0.699 0.000 1.133 133 M CB 0.078 32.111 32.600 -0.946 0.000 1.356 133 M HN 0.121 nan 8.290 nan 0.000 0.415 134 F N -1.982 117.917 119.950 -0.085 0.000 2.671 134 F HA 0.239 4.743 4.527 -0.038 0.000 0.303 134 F C 1.827 177.582 175.800 -0.076 0.000 0.935 134 F CA -0.326 57.621 58.000 -0.088 0.000 1.136 134 F CB 0.121 39.042 39.000 -0.131 0.000 0.929 134 F HN -0.137 nan 8.300 nan 0.000 0.659 135 I N 0.614 121.233 120.570 0.081 0.000 2.233 135 I HA -0.248 3.900 4.170 -0.037 0.000 0.243 135 I C 2.558 178.710 176.117 0.058 0.000 1.093 135 I CA 1.443 62.785 61.300 0.071 0.000 1.380 135 I CB -0.379 37.672 38.000 0.085 0.000 1.067 135 I HN 0.217 nan 8.210 nan 0.000 0.413 136 Q N 1.134 120.940 119.800 0.008 0.000 2.135 136 Q HA -0.197 4.121 4.340 -0.037 0.000 0.204 136 Q C 2.125 178.131 176.000 0.010 0.000 0.981 136 Q CA 1.949 57.751 55.803 -0.001 0.000 0.856 136 Q CB -0.293 28.420 28.738 -0.042 0.000 0.902 136 Q HN 0.560 nan 8.270 nan 0.000 0.425 137 G N -0.625 108.182 108.800 0.012 0.000 2.598 137 G HA2 -0.027 3.911 3.960 -0.037 0.000 0.215 137 G HA3 -0.027 3.911 3.960 -0.037 0.000 0.215 137 G C 1.135 176.060 174.900 0.042 0.000 1.131 137 G CA 0.572 45.684 45.100 0.019 0.000 0.785 137 G HN 0.445 nan 8.290 nan 0.000 0.539 138 A N 0.205 123.064 122.820 0.064 0.000 2.220 138 A HA 0.675 4.973 4.320 -0.037 0.000 0.211 138 A C 2.481 180.116 177.584 0.085 0.000 1.176 138 A CA 1.201 53.287 52.037 0.081 0.000 0.834 138 A CB -0.105 18.961 19.000 0.110 0.000 0.868 138 A HN 0.439 nan 8.150 nan 0.000 0.488 139 A N 0.699 123.565 122.820 0.076 0.000 1.902 139 A HA -0.155 4.143 4.320 -0.037 0.000 0.217 139 A C 1.669 179.291 177.584 0.063 0.000 1.181 139 A CA 1.922 54.010 52.037 0.085 0.000 0.623 139 A CB -0.461 18.580 19.000 0.069 0.000 0.818 139 A HN 0.390 nan 8.150 nan 0.000 0.443 140 D N -0.678 119.744 120.400 0.036 0.000 2.117 140 D HA -0.144 4.474 4.640 -0.037 0.000 0.197 140 D C 1.908 178.228 176.300 0.034 0.000 0.987 140 D CA 1.524 55.535 54.000 0.019 0.000 0.829 140 D CB -0.310 40.492 40.800 0.003 0.000 0.961 140 D HN 0.727 nan 8.370 nan 0.000 0.460 141 E N 0.176 120.404 120.200 0.046 0.000 2.072 141 E HA -0.129 4.199 4.350 -0.037 0.000 0.191 141 E C 2.200 178.844 176.600 0.074 0.000 0.985 141 E CA 0.555 56.986 56.400 0.053 0.000 0.801 141 E CB -0.093 29.638 29.700 0.052 0.000 0.750 141 E HN 0.224 nan 8.360 nan 0.000 0.452 142 I N 1.090 121.718 120.570 0.096 0.000 2.194 142 I HA -0.316 3.832 4.170 -0.037 0.000 0.246 142 I C 2.568 178.769 176.117 0.140 0.000 1.093 142 I CA 1.225 62.599 61.300 0.124 0.000 1.355 142 I CB -0.360 37.734 38.000 0.158 0.000 1.046 142 I HN 0.212 nan 8.210 nan 0.000 0.413 143 A N 0.599 123.493 122.820 0.123 0.000 1.902 143 A HA -0.191 4.107 4.320 -0.037 0.000 0.217 143 A C 2.404 180.049 177.584 0.102 0.000 1.181 143 A CA 1.396 53.508 52.037 0.126 0.000 0.623 143 A CB -0.541 18.463 19.000 0.007 0.000 0.818 143 A HN 0.307 nan 8.150 nan 0.000 0.443 144 R N -1.265 119.271 120.500 0.060 0.000 2.096 144 R HA -0.107 4.211 4.340 -0.037 0.000 0.235 144 R C 2.326 178.670 176.300 0.073 0.000 1.127 144 R CA 1.540 57.670 56.100 0.050 0.000 0.968 144 R CB -0.402 29.918 30.300 0.033 0.000 0.861 144 R HN 0.709 nan 8.270 nan 0.000 0.440 145 M N 0.159 119.810 119.600 0.084 0.000 2.117 145 M HA -0.119 4.339 4.480 -0.037 0.000 0.262 145 M C 2.060 178.419 176.300 0.100 0.000 1.065 145 M CA 2.152 57.501 55.300 0.080 0.000 1.114 145 M CB -0.445 32.200 32.600 0.076 0.000 1.361 145 M HN 0.233 nan 8.290 nan 0.000 0.408 146 G N 0.009 108.903 108.800 0.158 0.000 2.491 146 G HA2 -0.232 3.706 3.960 -0.037 0.000 0.218 146 G HA3 -0.232 3.706 3.960 -0.037 0.000 0.218 146 G C 1.329 176.355 174.900 0.210 0.000 1.180 146 G CA 1.339 46.562 45.100 0.205 0.000 0.774 146 G HN 0.418 nan 8.290 nan 0.000 0.562 147 V N 1.285 121.325 119.914 0.211 0.000 2.343 147 V HA -0.168 3.930 4.120 -0.037 0.000 0.247 147 V C 2.591 178.737 176.094 0.086 0.000 1.051 147 V CA 2.224 64.610 62.300 0.144 0.000 1.036 147 V CB -0.466 31.401 31.823 0.074 0.000 0.654 147 V HN 0.276 nan 8.190 nan 0.000 0.451 148 D N 0.060 120.502 120.400 0.069 0.000 2.149 148 D HA -0.120 4.498 4.640 -0.037 0.000 0.198 148 D C 1.973 178.297 176.300 0.040 0.000 0.990 148 D CA 1.211 55.239 54.000 0.047 0.000 0.839 148 D CB -0.188 40.637 40.800 0.042 0.000 0.948 148 D HN 0.359 nan 8.370 nan 0.000 0.460 149 L N -0.749 120.500 121.223 0.044 0.000 2.478 149 L HA 0.110 4.428 4.340 -0.037 0.000 0.223 149 L C 1.500 178.380 176.870 0.018 0.000 1.140 149 L CA 0.549 55.404 54.840 0.026 0.000 0.842 149 L CB -0.091 41.979 42.059 0.019 0.000 0.953 149 L HN 0.149 nan 8.230 nan 0.000 0.452 150 G N -0.014 108.806 108.800 0.033 0.000 2.132 150 G HA2 -0.240 3.698 3.960 -0.037 0.000 0.234 150 G HA3 -0.240 3.698 3.960 -0.037 0.000 0.234 150 G C 0.236 175.137 174.900 0.003 0.000 0.989 150 G CA -0.001 45.113 45.100 0.023 0.000 0.676 150 G HN 0.081 nan 8.290 nan 0.000 0.522 151 V N 0.127 120.036 119.914 -0.009 0.000 2.599 151 V HA 0.220 4.318 4.120 -0.037 0.000 0.300 151 V C 1.454 177.508 176.094 -0.066 0.000 1.034 151 V CA 1.380 63.599 62.300 -0.134 0.000 1.115 151 V CB 1.331 32.968 31.823 -0.310 0.000 0.934 151 V HN 0.446 nan 8.190 nan 0.000 0.485 152 K N 2.453 122.768 120.400 -0.142 0.000 2.360 152 K HA 0.252 4.550 4.320 -0.037 0.000 0.196 152 K C 0.117 176.702 176.600 -0.025 0.000 1.049 152 K CA 0.095 56.382 56.287 -0.000 0.000 1.049 152 K CB 0.356 32.832 32.500 -0.039 0.000 0.881 152 K HN 0.600 nan 8.250 nan 0.000 0.542 153 N N 0.391 118.843 118.700 -0.413 0.000 2.296 153 N HA 0.291 5.009 4.740 -0.037 0.000 0.294 153 N C -1.414 173.771 175.510 -0.542 0.000 1.033 153 N CA -0.403 52.361 53.050 -0.477 0.000 0.839 153 N CB 1.569 39.274 38.487 -1.304 0.000 1.395 153 N HN -0.109 nan 8.380 nan 0.000 0.479 154 Y N -0.459 119.853 120.300 0.019 0.000 2.609 154 Y HA 0.560 5.089 4.550 -0.036 0.000 0.342 154 Y C -0.189 175.838 175.900 0.211 0.000 1.058 154 Y CA -0.885 57.283 58.100 0.114 0.000 1.055 154 Y CB 1.812 40.304 38.460 0.054 0.000 1.292 154 Y HN 0.082 nan 8.280 nan 0.000 0.476 155 V N 1.184 121.288 119.914 0.317 0.000 2.588 155 V HA 0.937 5.035 4.120 -0.037 0.000 0.304 155 V C -0.145 176.040 176.094 0.153 0.000 1.042 155 V CA -0.544 61.875 62.300 0.198 0.000 0.877 155 V CB 1.463 33.367 31.823 0.135 0.000 0.996 155 V HN 0.944 nan 8.190 nan 0.000 0.425 156 G N 4.136 113.000 108.800 0.105 0.000 2.695 156 G HA2 0.797 4.735 3.960 -0.037 0.000 0.290 156 G HA3 0.797 4.735 3.960 -0.037 0.000 0.290 156 G C -3.384 171.551 174.900 0.057 0.000 1.410 156 G CA -1.434 43.712 45.100 0.078 0.000 0.844 156 G HN 0.472 nan 8.290 nan 0.000 0.478 157 P HA 0.221 nan 4.420 nan 0.000 0.293 157 P C 0.663 177.984 177.300 0.035 0.000 1.313 157 P CA -0.145 62.981 63.100 0.043 0.000 0.787 157 P CB 2.083 33.804 31.700 0.036 0.000 0.910 158 S N 2.994 118.718 115.700 0.041 0.000 2.419 158 S HA -0.118 4.330 4.470 -0.037 0.000 0.233 158 S C 1.586 176.208 174.600 0.037 0.000 1.016 158 S CA 2.143 60.369 58.200 0.044 0.000 0.974 158 S CB -0.971 62.249 63.200 0.034 0.000 0.786 158 S HN 0.613 nan 8.310 nan 0.000 0.492 159 T N -0.701 113.870 114.554 0.028 0.000 3.072 159 T HA 0.149 4.477 4.350 -0.037 0.000 0.266 159 T C 0.805 175.509 174.700 0.007 0.000 1.127 159 T CA 0.267 62.379 62.100 0.019 0.000 1.107 159 T CB -0.246 68.634 68.868 0.019 0.000 0.910 159 T HN 0.329 nan 8.240 nan 0.000 0.513 160 R N 1.164 121.665 120.500 0.002 0.000 2.585 160 R HA 0.276 4.594 4.340 -0.037 0.000 0.278 160 R C -2.505 173.774 176.300 -0.034 0.000 1.663 160 R CA -1.765 54.324 56.100 -0.018 0.000 1.592 160 R CB 1.354 31.636 30.300 -0.031 0.000 1.200 160 R HN 0.140 nan 8.270 nan 0.000 0.611 161 P HA -0.236 nan 4.420 nan 0.000 0.219 161 P C 1.264 178.442 177.300 -0.203 0.000 1.146 161 P CA 1.131 64.219 63.100 -0.019 0.000 0.808 161 P CB 0.334 32.108 31.700 0.123 0.000 0.779 162 E N 0.176 120.289 120.200 -0.145 0.000 2.152 162 E HA -0.170 4.158 4.350 -0.037 0.000 0.192 162 E C 1.699 178.173 176.600 -0.209 0.000 0.983 162 E CA 1.087 57.373 56.400 -0.191 0.000 0.818 162 E CB -0.601 29.037 29.700 -0.103 0.000 0.758 162 E HN 0.144 nan 8.360 nan 0.000 0.467 163 R N 0.395 120.805 120.500 -0.150 0.000 2.073 163 R HA 0.027 4.345 4.340 -0.037 0.000 0.229 163 R C 2.501 178.707 176.300 -0.157 0.000 1.120 163 R CA 0.687 56.713 56.100 -0.123 0.000 0.967 163 R CB -1.092 29.165 30.300 -0.071 0.000 0.862 163 R HN 0.242 nan 8.270 nan 0.000 0.436 164 L N 1.029 122.143 121.223 -0.181 0.000 2.046 164 L HA -0.093 4.225 4.340 -0.037 0.000 0.208 164 L C 2.415 179.070 176.870 -0.359 0.000 1.077 164 L CA 1.768 56.501 54.840 -0.179 0.000 0.747 164 L CB -0.821 41.187 42.059 -0.085 0.000 0.896 164 L HN 0.106 nan 8.230 nan 0.000 0.432 165 S N -0.811 114.431 115.700 -0.764 0.000 2.359 165 S HA -0.279 4.169 4.470 -0.037 0.000 0.224 165 S C 2.287 176.661 174.600 -0.377 0.000 1.035 165 S CA 1.562 59.187 58.200 -0.958 0.000 1.018 165 S CB -0.335 62.159 63.200 -1.177 0.000 0.876 165 S HN 0.501 nan 8.310 nan 0.000 0.448 166 R N 0.712 121.049 120.500 -0.271 0.000 2.081 166 R HA 0.025 4.343 4.340 -0.037 0.000 0.235 166 R C 2.179 178.400 176.300 -0.132 0.000 1.131 166 R CA 1.557 57.562 56.100 -0.159 0.000 0.960 166 R CB -1.135 29.093 30.300 -0.121 0.000 0.856 166 R HN 0.472 nan 8.270 nan 0.000 0.436 167 L N 0.699 121.842 121.223 -0.134 0.000 2.012 167 L HA -0.131 4.187 4.340 -0.037 0.000 0.210 167 L C 2.261 179.040 176.870 -0.153 0.000 1.073 167 L CA 2.124 56.889 54.840 -0.125 0.000 0.748 167 L CB -0.798 41.209 42.059 -0.086 0.000 0.891 167 L HN 0.174 nan 8.230 nan 0.000 0.431 168 R N 0.251 120.681 120.500 -0.116 0.000 2.081 168 R HA -0.156 4.162 4.340 -0.037 0.000 0.235 168 R C 2.121 178.378 176.300 -0.072 0.000 1.131 168 R CA 1.959 58.017 56.100 -0.070 0.000 0.960 168 R CB -0.614 29.707 30.300 0.035 0.000 0.856 168 R HN 0.598 nan 8.270 nan 0.000 0.436 169 E N -0.213 119.943 120.200 -0.073 0.000 2.058 169 E HA -0.188 4.140 4.350 -0.037 0.000 0.194 169 E C 2.053 178.611 176.600 -0.070 0.000 0.997 169 E CA 1.736 58.103 56.400 -0.056 0.000 0.801 169 E CB -0.214 29.451 29.700 -0.058 0.000 0.746 169 E HN 0.374 nan 8.360 nan 0.000 0.450 170 I N 1.253 121.764 120.570 -0.098 0.000 2.202 170 I HA -0.237 3.911 4.170 -0.037 0.000 0.242 170 I C 2.591 178.628 176.117 -0.133 0.000 1.091 170 I CA 1.043 62.283 61.300 -0.101 0.000 1.368 170 I CB -0.267 37.669 38.000 -0.107 0.000 1.058 170 I HN 0.202 nan 8.210 nan 0.000 0.410 171 I N -1.264 119.173 120.570 -0.222 0.000 3.059 171 I HA 0.304 4.452 4.170 -0.037 0.000 0.270 171 I C 1.069 177.108 176.117 -0.130 0.000 1.238 171 I CA 0.529 61.654 61.300 -0.292 0.000 1.478 171 I CB -0.669 36.913 38.000 -0.698 0.000 1.097 171 I HN 0.258 nan 8.210 nan 0.000 0.455 172 G N 1.662 110.410 108.800 -0.085 0.000 2.756 172 G HA2 -0.196 3.742 3.960 -0.037 0.000 0.678 172 G HA3 -0.196 3.742 3.960 -0.037 0.000 0.678 172 G C -0.026 174.870 174.900 -0.005 0.000 1.349 172 G CA -0.026 45.056 45.100 -0.030 0.000 0.847 172 G HN 0.307 nan 8.290 nan 0.000 0.548 173 Q N 0.062 119.872 119.800 0.016 0.000 2.435 173 Q HA 0.006 4.324 4.340 -0.037 0.000 0.207 173 Q C 1.893 177.924 176.000 0.052 0.000 0.956 173 Q CA 1.685 57.509 55.803 0.034 0.000 0.917 173 Q CB 0.098 28.856 28.738 0.033 0.000 0.997 173 Q HN 0.853 nan 8.270 nan 0.000 0.497 174 D N -0.855 119.575 120.400 0.050 0.000 2.350 174 D HA 0.020 4.638 4.640 -0.037 0.000 0.213 174 D C 0.213 176.573 176.300 0.100 0.000 1.031 174 D CA -0.029 54.011 54.000 0.067 0.000 0.861 174 D CB 0.181 41.009 40.800 0.047 0.000 0.926 174 D HN -0.237 nan 8.370 nan 0.000 0.520 175 S N -0.132 115.632 115.700 0.105 0.000 2.603 175 S HA 0.355 4.803 4.470 -0.037 0.000 0.268 175 S C -0.608 174.135 174.600 0.238 0.000 1.317 175 S CA -0.573 57.733 58.200 0.177 0.000 1.012 175 S CB 0.591 63.883 63.200 0.153 0.000 0.926 175 S HN 0.242 nan 8.310 nan 0.000 0.539 176 F N 2.273 122.286 119.950 0.104 0.000 2.420 176 F HA 0.666 5.170 4.527 -0.038 0.000 0.342 176 F C -0.806 175.103 175.800 0.182 0.000 1.113 176 F CA -1.129 56.931 58.000 0.100 0.000 1.059 176 F CB 0.956 39.975 39.000 0.032 0.000 1.128 176 F HN 0.319 nan 8.300 nan 0.000 0.475 177 L N 8.440 129.457 121.223 -0.343 0.000 2.409 177 L HA 0.640 4.958 4.340 -0.037 0.000 0.272 177 L C -1.210 175.490 176.870 -0.283 0.000 0.980 177 L CA -0.652 54.109 54.840 -0.132 0.000 0.826 177 L CB 1.458 43.495 42.059 -0.035 0.000 1.268 177 L HN 0.583 nan 8.230 nan 0.000 0.407 178 I N 0.835 121.366 120.570 -0.065 0.000 2.797 178 I HA 0.864 5.012 4.170 -0.037 0.000 0.307 178 I C -0.728 175.386 176.117 -0.006 0.000 1.033 178 I CA -0.597 60.657 61.300 -0.078 0.000 1.071 178 I CB 2.257 40.231 38.000 -0.043 0.000 1.255 178 I HN 0.620 nan 8.210 nan 0.000 0.445 179 S N 4.805 120.497 115.700 -0.014 0.000 2.668 179 S HA 0.661 5.109 4.470 -0.037 0.000 0.277 179 S C -2.893 171.712 174.600 0.008 0.000 1.170 179 S CA -0.966 57.241 58.200 0.013 0.000 0.994 179 S CB 1.860 65.075 63.200 0.026 0.000 1.051 179 S HN 0.655 nan 8.310 nan 0.000 0.484 180 P HA 0.634 nan 4.420 nan 0.000 0.286 180 P C 0.458 177.775 177.300 0.028 0.000 1.292 180 P CA 0.060 63.170 63.100 0.016 0.000 0.842 180 P CB 1.126 32.838 31.700 0.019 0.000 1.207 181 G N -1.547 107.267 108.800 0.024 0.000 2.138 181 G HA2 -0.129 3.809 3.960 -0.037 0.000 0.193 181 G HA3 -0.129 3.809 3.960 -0.037 0.000 0.193 181 G C -0.393 174.515 174.900 0.013 0.000 0.998 181 G CA -0.266 44.849 45.100 0.026 0.000 0.668 181 G HN 0.479 nan 8.290 nan 0.000 0.516 182 V N 0.603 120.519 119.914 0.003 0.000 2.432 182 V HA 0.722 4.820 4.120 -0.037 0.000 0.275 182 V C 1.492 177.574 176.094 -0.021 0.000 1.043 182 V CA 1.171 63.467 62.300 -0.006 0.000 0.925 182 V CB 0.624 32.442 31.823 -0.009 0.000 0.985 182 V HN 1.945 nan 8.190 nan 0.000 0.466 183 G N 4.999 113.786 108.800 -0.023 0.000 3.226 183 G HA2 -0.210 3.728 3.960 -0.037 0.000 0.270 183 G HA3 -0.210 3.728 3.960 -0.037 0.000 0.270 183 G C 1.166 176.045 174.900 -0.035 0.000 1.592 183 G CA 0.341 45.419 45.100 -0.037 0.000 1.055 183 G HN 1.315 nan 8.290 nan 0.000 0.582 184 A N -0.051 122.740 122.820 -0.048 0.000 1.940 184 A HA 0.002 4.300 4.320 -0.037 0.000 0.219 184 A C 2.194 179.767 177.584 -0.018 0.000 1.176 184 A CA 2.543 54.554 52.037 -0.044 0.000 0.631 184 A CB -0.514 18.447 19.000 -0.065 0.000 0.814 184 A HN 0.752 nan 8.150 nan 0.000 0.446 185 Q N -2.085 117.711 119.800 -0.007 0.000 2.403 185 Q HA 0.284 4.602 4.340 -0.037 0.000 0.203 185 Q C 1.133 177.138 176.000 0.008 0.000 0.932 185 Q CA 0.403 56.212 55.803 0.010 0.000 0.945 185 Q CB 0.270 29.024 28.738 0.027 0.000 1.045 185 Q HN 0.893 nan 8.270 nan 0.000 0.511 186 G N 0.194 108.994 108.800 -0.000 0.000 2.195 186 G HA2 -0.208 3.730 3.960 -0.037 0.000 0.224 186 G HA3 -0.208 3.730 3.960 -0.037 0.000 0.224 186 G C 0.392 175.293 174.900 0.003 0.000 0.990 186 G CA -0.469 44.631 45.100 -0.001 0.000 0.639 186 G HN 0.508 nan 8.290 nan 0.000 0.514 187 G N -0.026 108.777 108.800 0.006 0.000 2.491 187 G HA2 0.441 4.379 3.960 -0.037 0.000 0.242 187 G HA3 0.441 4.379 3.960 -0.037 0.000 0.242 187 G C -0.414 174.489 174.900 0.005 0.000 1.266 187 G CA 0.648 45.755 45.100 0.012 0.000 0.844 187 G HN 0.431 nan 8.290 nan 0.000 0.571 188 D N 1.498 121.904 120.400 0.010 0.000 2.198 188 D HA 0.400 5.018 4.640 -0.037 0.000 0.245 188 D C -1.299 175.000 176.300 -0.001 0.000 1.079 188 D CA -1.810 52.191 54.000 0.001 0.000 0.854 188 D CB 2.107 42.909 40.800 0.003 0.000 1.148 188 D HN 0.019 nan 8.370 nan 0.000 0.456 189 P HA -0.070 nan 4.420 nan 0.000 0.213 189 P C 1.347 178.634 177.300 -0.022 0.000 1.170 189 P CA 1.292 64.382 63.100 -0.017 0.000 0.902 189 P CB 0.054 31.740 31.700 -0.025 0.000 0.789 190 G N -0.018 108.765 108.800 -0.028 0.000 2.421 190 G HA2 -0.243 3.695 3.960 -0.037 0.000 0.216 190 G HA3 -0.243 3.695 3.960 -0.037 0.000 0.216 190 G C 1.552 176.416 174.900 -0.059 0.000 1.171 190 G CA 0.637 45.712 45.100 -0.042 0.000 0.775 190 G HN 0.194 nan 8.290 nan 0.000 0.543 191 E N 0.398 120.577 120.200 -0.036 0.000 2.077 191 E HA -0.093 4.235 4.350 -0.037 0.000 0.193 191 E C 2.781 179.369 176.600 -0.019 0.000 0.989 191 E CA 1.379 57.761 56.400 -0.031 0.000 0.800 191 E CB -0.680 29.036 29.700 0.027 0.000 0.746 191 E HN 0.345 nan 8.360 nan 0.000 0.452 192 T N 1.608 116.173 114.554 0.019 0.000 2.821 192 T HA -0.052 4.276 4.350 -0.037 0.000 0.267 192 T C 1.948 176.652 174.700 0.008 0.000 1.046 192 T CA 0.626 62.766 62.100 0.067 0.000 1.139 192 T CB -0.103 68.792 68.868 0.046 0.000 0.871 192 T HN 0.099 nan 8.240 nan 0.000 0.454 193 L N 0.541 121.730 121.223 -0.056 0.000 2.610 193 L HA 0.112 4.430 4.340 -0.037 0.000 0.232 193 L C 2.525 179.288 176.870 -0.179 0.000 1.149 193 L CA 0.396 55.186 54.840 -0.084 0.000 0.872 193 L CB -0.379 41.645 42.059 -0.058 0.000 0.992 193 L HN 0.153 nan 8.230 nan 0.000 0.447 194 R N -0.374 119.920 120.500 -0.343 0.000 2.127 194 R HA -0.139 4.179 4.340 -0.037 0.000 0.238 194 R C 1.447 177.294 176.300 -0.756 0.000 1.134 194 R CA 1.609 57.305 56.100 -0.673 0.000 0.975 194 R CB -0.084 29.530 30.300 -1.143 0.000 0.865 194 R HN 0.341 nan 8.270 nan 0.000 0.447 195 F N -1.207 118.728 119.950 -0.025 0.000 2.581 195 F HA 0.351 4.855 4.527 -0.037 0.000 0.278 195 F C 0.940 176.712 175.800 -0.047 0.000 1.000 195 F CA -0.562 57.419 58.000 -0.031 0.000 1.230 195 F CB 0.065 39.047 39.000 -0.030 0.000 1.008 195 F HN -0.144 nan 8.300 nan 0.000 0.695 196 A N 0.770 123.649 122.820 0.098 0.000 2.340 196 A HA 0.211 4.509 4.320 -0.037 0.000 0.268 196 A C 0.716 178.258 177.584 -0.070 0.000 1.100 196 A CA -0.329 51.704 52.037 -0.006 0.000 0.803 196 A CB 0.152 19.147 19.000 -0.008 0.000 1.043 196 A HN 0.276 nan 8.150 nan 0.000 0.488 197 D N 0.485 120.778 120.400 -0.178 0.000 2.183 197 D HA 0.149 4.767 4.640 -0.037 0.000 0.203 197 D C 0.706 176.948 176.300 -0.097 0.000 0.969 197 D CA 1.942 55.844 54.000 -0.163 0.000 0.842 197 D CB 0.183 40.761 40.800 -0.370 0.000 0.957 197 D HN 0.677 nan 8.370 nan 0.000 0.484 198 A N 0.443 123.172 122.820 -0.153 0.000 2.549 198 A HA 0.578 4.876 4.320 -0.037 0.000 0.297 198 A C -0.739 176.819 177.584 -0.043 0.000 1.061 198 A CA -0.814 51.199 52.037 -0.040 0.000 0.690 198 A CB 1.289 20.315 19.000 0.043 0.000 1.287 198 A HN 0.119 nan 8.150 nan 0.000 0.402 199 I N -0.695 119.868 120.570 -0.012 0.000 2.498 199 I HA 0.744 4.892 4.170 -0.037 0.000 0.301 199 I C -0.780 175.333 176.117 -0.007 0.000 0.984 199 I CA -0.815 60.479 61.300 -0.011 0.000 1.204 199 I CB 1.422 39.418 38.000 -0.007 0.000 1.362 199 I HN 0.473 nan 8.210 nan 0.000 0.471 200 I N 5.346 125.909 120.570 -0.011 0.000 2.359 200 I HA 0.456 4.604 4.170 -0.037 0.000 0.294 200 I C -0.637 175.478 176.117 -0.003 0.000 0.987 200 I CA -0.767 60.526 61.300 -0.011 0.000 1.225 200 I CB 1.848 39.835 38.000 -0.023 0.000 1.366 200 I HN 0.357 nan 8.210 nan 0.000 0.466 201 V N 5.438 125.353 119.914 0.003 0.000 2.623 201 V HA 0.537 4.635 4.120 -0.037 0.000 0.304 201 V C 0.439 176.542 176.094 0.015 0.000 1.054 201 V CA -0.343 61.953 62.300 -0.008 0.000 0.882 201 V CB 1.347 33.157 31.823 -0.023 0.000 1.002 201 V HN 0.964 nan 8.190 nan 0.000 0.424 202 G N 3.149 111.943 108.800 -0.009 0.000 2.495 202 G HA2 0.113 4.051 3.960 -0.037 0.000 0.219 202 G HA3 0.113 4.051 3.960 -0.037 0.000 0.219 202 G C 1.081 175.690 174.900 -0.484 0.000 1.875 202 G CA -0.098 45.022 45.100 0.033 0.000 0.757 202 G HN 0.540 nan 8.290 nan 0.000 0.682 203 R N 0.646 120.761 120.500 -0.642 0.000 2.096 203 R HA -0.007 4.311 4.340 -0.037 0.000 0.235 203 R C 2.845 178.846 176.300 -0.497 0.000 1.127 203 R CA 1.463 57.023 56.100 -0.900 0.000 0.968 203 R CB -0.328 29.700 30.300 -0.453 0.000 0.861 203 R HN 0.289 nan 8.270 nan 0.000 0.440 204 S N 0.408 115.942 115.700 -0.276 0.000 2.440 204 S HA -0.087 4.361 4.470 -0.037 0.000 0.238 204 S C 1.758 176.272 174.600 -0.143 0.000 1.010 204 S CA 1.028 59.129 58.200 -0.165 0.000 0.972 204 S CB -0.074 63.062 63.200 -0.108 0.000 0.774 204 S HN 0.246 nan 8.310 nan 0.000 0.501 205 I N -0.227 120.249 120.570 -0.157 0.000 2.681 205 I HA -0.014 4.134 4.170 -0.037 0.000 0.247 205 I C 2.121 178.218 176.117 -0.033 0.000 1.091 205 I CA 0.550 61.806 61.300 -0.072 0.000 1.442 205 I CB -0.391 37.600 38.000 -0.015 0.000 1.219 205 I HN 0.355 nan 8.210 nan 0.000 0.451 206 Y N 0.984 121.285 120.300 0.002 0.000 2.571 206 Y HA 0.143 4.675 4.550 -0.031 0.000 0.294 206 Y C 1.666 177.574 175.900 0.012 0.000 1.141 206 Y CA 0.725 58.832 58.100 0.011 0.000 1.308 206 Y CB -0.924 37.548 38.460 0.020 0.000 1.002 206 Y HN 0.052 nan 8.280 nan 0.000 0.551 207 L N 0.646 121.806 121.223 -0.105 0.000 2.607 207 L HA 0.444 4.762 4.340 -0.037 0.000 0.228 207 L C 1.248 178.110 176.870 -0.014 0.000 1.123 207 L CA -0.170 54.660 54.840 -0.017 0.000 0.890 207 L CB -0.328 41.674 42.059 -0.094 0.000 1.103 207 L HN 0.280 nan 8.230 nan 0.000 0.468 208 A N -0.122 122.685 122.820 -0.022 0.000 2.386 208 A HA 0.075 4.373 4.320 -0.037 0.000 0.248 208 A C 0.727 178.317 177.584 0.010 0.000 1.082 208 A CA -0.315 51.713 52.037 -0.015 0.000 0.789 208 A CB 0.367 19.351 19.000 -0.026 0.000 1.025 208 A HN 0.110 nan 8.150 nan 0.000 0.490 209 D N 0.074 120.478 120.400 0.006 0.000 2.117 209 D HA -0.093 4.525 4.640 -0.037 0.000 0.198 209 D C 0.545 176.856 176.300 0.018 0.000 0.982 209 D CA 1.612 55.620 54.000 0.014 0.000 0.828 209 D CB 0.009 40.814 40.800 0.008 0.000 0.967 209 D HN 0.701 nan 8.370 nan 0.000 0.464 210 N N -0.168 118.539 118.700 0.011 0.000 2.776 210 N HA 0.130 4.848 4.740 -0.037 0.000 0.245 210 N C -2.142 173.375 175.510 0.012 0.000 1.121 210 N CA -1.558 51.502 53.050 0.017 0.000 0.852 210 N CB 1.818 40.313 38.487 0.014 0.000 1.142 210 N HN -0.264 nan 8.380 nan 0.000 0.514 211 P HA -0.174 nan 4.420 nan 0.000 0.216 211 P C 1.097 178.405 177.300 0.013 0.000 1.153 211 P CA 1.032 64.145 63.100 0.022 0.000 0.858 211 P CB 0.259 31.990 31.700 0.052 0.000 0.789 212 A N 0.091 122.942 122.820 0.052 0.000 1.892 212 A HA -0.189 4.109 4.320 -0.037 0.000 0.218 212 A C 2.365 179.932 177.584 -0.029 0.000 1.188 212 A CA 2.478 54.576 52.037 0.102 0.000 0.631 212 A CB -1.629 17.486 19.000 0.191 0.000 0.822 212 A HN 0.224 nan 8.150 nan 0.000 0.447 213 A N -0.413 122.395 122.820 -0.020 0.000 1.930 213 A HA 0.229 4.527 4.320 -0.037 0.000 0.217 213 A C 2.504 180.024 177.584 -0.105 0.000 1.175 213 A CA 1.909 53.911 52.037 -0.058 0.000 0.627 213 A CB -1.000 17.988 19.000 -0.020 0.000 0.815 213 A HN 1.079 nan 8.150 nan 0.000 0.443 214 A N 0.121 122.890 122.820 -0.085 0.000 1.883 214 A HA 0.071 4.369 4.320 -0.037 0.000 0.217 214 A C 2.525 180.022 177.584 -0.144 0.000 1.186 214 A CA 2.397 54.377 52.037 -0.093 0.000 0.624 214 A CB -1.101 17.860 19.000 -0.066 0.000 0.822 214 A HN 1.074 nan 8.150 nan 0.000 0.444 215 A N -0.387 122.316 122.820 -0.195 0.000 1.898 215 A HA 0.196 4.494 4.320 -0.037 0.000 0.216 215 A C 2.522 179.815 177.584 -0.485 0.000 1.181 215 A CA 2.088 53.950 52.037 -0.292 0.000 0.620 215 A CB -1.045 17.790 19.000 -0.276 0.000 0.819 215 A HN 1.104 nan 8.150 nan 0.000 0.442 216 A N -0.423 121.991 122.820 -0.678 0.000 1.902 216 A HA 0.106 4.404 4.320 -0.037 0.000 0.217 216 A C 2.406 179.832 177.584 -0.264 0.000 1.181 216 A CA 1.971 53.641 52.037 -0.612 0.000 0.623 216 A CB -1.384 17.367 19.000 -0.415 0.000 0.818 216 A HN 0.721 nan 8.150 nan 0.000 0.443 217 G N -0.022 108.664 108.800 -0.190 0.000 2.418 217 G HA2 -0.180 3.758 3.960 -0.037 0.000 0.217 217 G HA3 -0.180 3.758 3.960 -0.037 0.000 0.217 217 G C 1.525 176.366 174.900 -0.099 0.000 1.158 217 G CA 1.116 46.148 45.100 -0.112 0.000 0.771 217 G HN 0.475 nan 8.290 nan 0.000 0.545 218 I N 0.539 121.039 120.570 -0.115 0.000 2.226 218 I HA -0.149 3.999 4.170 -0.037 0.000 0.245 218 I C 2.640 178.712 176.117 -0.075 0.000 1.100 218 I CA 0.879 62.127 61.300 -0.086 0.000 1.374 218 I CB -0.163 37.787 38.000 -0.084 0.000 1.057 218 I HN 0.145 nan 8.210 nan 0.000 0.413 219 I N 0.140 120.651 120.570 -0.098 0.000 2.315 219 I HA -0.265 3.883 4.170 -0.037 0.000 0.248 219 I C 2.638 178.732 176.117 -0.040 0.000 1.117 219 I CA 1.247 62.512 61.300 -0.059 0.000 1.404 219 I CB -0.413 37.550 38.000 -0.061 0.000 1.071 219 I HN 0.297 nan 8.210 nan 0.000 0.419 220 E N 0.912 121.081 120.200 -0.053 0.000 2.077 220 E HA -0.235 4.093 4.350 -0.037 0.000 0.193 220 E C 2.293 178.876 176.600 -0.028 0.000 0.989 220 E CA 1.723 58.105 56.400 -0.032 0.000 0.800 220 E CB 0.033 29.713 29.700 -0.034 0.000 0.746 220 E HN 0.486 nan 8.360 nan 0.000 0.452 221 S N 0.748 116.427 115.700 -0.036 0.000 2.442 221 S HA -0.107 4.341 4.470 -0.037 0.000 0.236 221 S C 1.515 176.099 174.600 -0.027 0.000 1.007 221 S CA 0.743 58.925 58.200 -0.031 0.000 0.965 221 S CB -0.630 62.550 63.200 -0.034 0.000 0.773 221 S HN 0.384 nan 8.310 nan 0.000 0.504 222 I N 0.000 120.555 120.570 -0.026 0.000 2.984 222 I HA 0.000 4.148 4.170 -0.037 0.000 0.288 222 I CA 0.000 61.286 61.300 -0.022 0.000 1.566 222 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494